4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide

C55H79FN8O9 — CID 171490768

IUPAC4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN(C)CCOCCOCCOCCOCCOCCOCCOCCN[C@H](C)c2ccc(C(=O)Nc3ccncc3)cc2)CN1
InChIInChI=1S/C55H79FN8O9/c1-42-38-63(40-52(65)64-41-55(3,4)53-51(64)35-45(36-60-53)34-44-6-12-48(56)13-7-44)50(37-59-42)39-62(5)19-21-68-23-25-70-27-29-72-31-33-73-32-30-71-28-26-69-24-22-67-20-18-58-43(2)46-8-10-47(11-9-46)54(66)61-49-14-16-57-17-15-49/h6-17,35-36,42-43,50,58-59H,18-34,37-41H2,1-5H3,(H,57,61,66)/t42-,43-,50-/m1/s1
InChIKeyBOICXWFOJDCUSX-KGNLHQQXSA-N
MW1015.28 g/mol
LogP5.14
Rot. Bonds34

About 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide

4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide (PubChem CID 171490768) has the molecular formula C55H79FN8O9 and a molecular weight of 1015.28 g/mol. Its IUPAC name is 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide.

Molecular Properties

Compound Name4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide
PubChem CID171490768
Molecular FormulaC55H79FN8O9
Molecular Weight1015.28 g/mol
Exact Mass1014.60
IUPAC Name4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN(C)CCOCCOCCOCCOCCOCCOCCOCCN[C@H](C)c2ccc(C(=O)Nc3ccncc3)cc2)CN1
InChIInChI=1S/C55H79FN8O9/c1-42-38-63(40-52(65)64-41-55(3,4)53-51(64)35-45(36-60-53)34-44-6-12-48(56)13-7-44)50(37-59-42)39-62(5)19-21-68-23-25-70-27-29-72-31-33-73-32-30-71-28-26-69-24-22-67-20-18-58-43(2)46-8-10-47(11-9-46)54(66)61-49-14-16-57-17-15-49/h6-17,35-36,42-43,50,58-59H,18-34,37-41H2,1-5H3,(H,57,61,66)/t42-,43-,50-/m1/s1
InChIKeyBOICXWFOJDCUSX-KGNLHQQXSA-N
XLogP5.14
TPSA170.34 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds34
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.28
LogP ≤ 55.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide?
The IUPAC name of 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide (CID 171490768) is 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide.
What is the SMILES notation for 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide?
The canonical SMILES for 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3ncc(Cc4ccc(F)cc4)cc32)[C@@H](CN(C)CCOCCOCCOCCOCCOCCOCCOCCN[C@H](C)c2ccc(C(=O)Nc3ccncc3)cc2)CN1.
What is the InChIKey of 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide?
The InChIKey is BOICXWFOJDCUSX-KGNLHQQXSA-N. The full InChI is InChI=1S/C55H79FN8O9/c1-42-38-63(40-52(65)64-41-55(3,4)53-51(64)35-45(36-60-53)34-44-6-12-48(56)13-7-44)50(37-59-42)39-62(5)19-21-68-23-25-70-27-29-72-31-33-73-32-30-71-28-26-69-24-22-67-20-18-58-43(2)46-8-10-47(11-9-46)54(66)61-49-14-16-57-17-15-49/h6-17,35-36,42-43,50,58-59H,18-34,37-41H2,1-5H3,(H,57,61,66)/t42-,43-,50-/m1/s1.
What are the key properties of 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide?
4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide has a molecular weight of 1015.28 g/mol, XLogP of 5.14, 34 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[2-[2-[2-[2-[2-[2-[2-[2-[[(2R,5R)-1-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-methylpiperazin-2-yl]methyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 171490768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).